CID 3072844

Brn 5829664

Structural Information

Molecular Formula
C13H16Cl2N4O3
SMILES
COC1(C(=C(C(=O)C1(CC=C)Cl)Cl)NCC2=NC=NN2)OC
InChI
InChI=1S/C13H16Cl2N4O3/c1-4-5-12(15)11(20)9(14)10(13(12,21-2)22-3)16-6-8-17-7-18-19-8/h4,7,16H,1,5-6H2,2-3H3,(H,17,18,19)
InChIKey
SYZFTSINTYJWBG-UHFFFAOYSA-N
Compound name
2,5-dichloro-4,4-dimethoxy-5-prop-2-enyl-3-(1H-1,2,4-triazol-5-ylmethylamino)cyclopent-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.05994 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.06722 169.3
[M+Na]+ 369.04916 180.0
[M-H]- 345.05266 171.3
[M+NH4]+ 364.09376 186.6
[M+K]+ 385.02310 174.1
[M+H-H2O]+ 329.05720 163.1
[M+HCOO]- 391.05814 181.0
[M+CH3COO]- 405.07379 206.4
[M+Na-2H]- 367.03461 171.1
[M]+ 346.05939 174.6
[M]- 346.06049 174.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.